N-cyclobutyl-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 686860
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NC2CCC2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(nc1)NC1CCC1
• InChI: InChI=1S/C20H27N5O/c26-20(16-8-9-19(21-15-16)23-17-5-3-6-17)25-13-2-1-7-18(25)10-14-24-12-4-11-22-24/h4,8-9,11-12,15,17-18H,1-3,5-7,10,13-14H2,(H,21,23)
• InChIKey: LYVSGPFVIMTSJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: N-cyclobutyl-5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: N-cyclobutyl-5-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1105506
• LogD (pH = 7.4): 2.2288532
• Log P: 2.2306085
• 摩尔折射率: 114.7624 cm^3
• 极化性: 38.605843 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.29
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6